Predicting Future Zeolitic Imidazolate Frameworks

Abstract

With a help of the structural descriptors extracted from known Zeolitic Imidazolate Frameworks (ZIFs), synthesizable candidate topologies for ZIFs were efficiently identified from hypothetical zeolite databases. Structural descriptors are used as data filters to eliminate topologies not feasible for ZIF formation. These ZIF candidates are energetically comparable to known ones and show potential applications as porous ZIFs. Notable target ZIFs, together with possible synthetic strategy to access future ZIFs, are suggested.